GENERAL INFO

Title: 000122888
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91733
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 24 O 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -659.346372840 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3200 -1.4206 -1.0951 2.2271

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7198 -86.4125 -97.5728 -3.8503 -6.4522 0.6377

JOB |

Energies

Energy Value Units
SCF Done: -659.346344420 Eh
Zero-point correction 0.344232 Eh
Thermal correction to Energy 0.363100 Eh
Thermal correction to Enthalpy 0.364044 Eh
Thermal correction to Gibbs Free Energy 0.293334 Eh
Sum of electronic and zero-point Energies -659.002112 Eh
Sum of electronic and thermal Energies -658.983245 Eh
Sum of electronic and thermal Enthalpies -658.982300 Eh
Sum of electronic and thermal Free Energies -659.053010 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3651 -1.3842 -1.0865 2.2271

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1733 -86.2308 -97.4976 -3.3831 -6.4471 0.8249

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